3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine

C24H34ClN7O4 — CID 177025504

IUPAC3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine
SMILESCN.COc1cc(CN)ccc1-n1nc(N2CC3(CCN(CCO)CC3)OC2=O)c2c1C=C(Cl)NC2
InChIInChI=1S/C23H29ClN6O4.CH5N/c1-33-19-10-15(12-25)2-3-17(19)30-18-11-20(24)26-13-16(18)21(27-30)29-14-23(34-22(29)32)4-6-28(7-5-23)8-9-31;1-2/h2-3,10-11,26,31H,4-9,12-14,25H2,1H3;2H2,1H3
InChIKeyDDSZRMRBXQLHEL-UHFFFAOYSA-N
MW520.03 g/mol
LogP1.34
Rot. Bonds6

About 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine

3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine (PubChem CID 177025504) has the molecular formula C24H34ClN7O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine.

Molecular Properties

Compound Name3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine
PubChem CID177025504
Molecular FormulaC24H34ClN7O4
Molecular Weight520.03 g/mol
Exact Mass519.24
IUPAC Name3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine
SMILESCN.COc1cc(CN)ccc1-n1nc(N2CC3(CCN(CCO)CC3)OC2=O)c2c1C=C(Cl)NC2
InChIInChI=1S/C23H29ClN6O4.CH5N/c1-33-19-10-15(12-25)2-3-17(19)30-18-11-20(24)26-13-16(18)21(27-30)29-14-23(34-22(29)32)4-6-28(7-5-23)8-9-31;1-2/h2-3,10-11,26,31H,4-9,12-14,25H2,1H3;2H2,1H3
InChIKeyDDSZRMRBXQLHEL-UHFFFAOYSA-N
XLogP1.34
TPSA144.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine?
The IUPAC name of 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine (CID 177025504) is 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine.
What is the SMILES notation for 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine?
The canonical SMILES for 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine is CN.COc1cc(CN)ccc1-n1nc(N2CC3(CCN(CCO)CC3)OC2=O)c2c1C=C(Cl)NC2.
What is the InChIKey of 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine?
The InChIKey is DDSZRMRBXQLHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O4.CH5N/c1-33-19-10-15(12-25)2-3-17(19)30-18-11-20(24)26-13-16(18)21(27-30)29-14-23(34-22(29)32)4-6-28(7-5-23)8-9-31;1-2/h2-3,10-11,26,31H,4-9,12-14,25H2,1H3;2H2,1H3.
What are the key properties of 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine?
3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine has a molecular weight of 520.03 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(aminomethyl)-2-methoxyphenyl]-6-chloro-4,5-dihydropyrazolo[4,5-c]pyridin-3-yl]-8-(2-hydroxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;methanamine is sourced from PubChem (CID 177025504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).